N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

C36H30FN7O2 — CID 137111671

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C36H30FN7O2/c1-44(2)12-13-46-28-16-24(14-26(37)18-28)29-10-11-39-35-30(29)19-33(41-35)34-31-17-23(8-9-32(31)42-43-34)25-15-27(21-38-20-25)40-36(45)22-6-4-3-5-7-22/h3-11,14-21H,12-13H2,1-2H3,(H,39,41)(H,40,45)(H,42,43)
InChIKeyAMLICAAENTUZBK-UHFFFAOYSA-N
MW611.68 g/mol
LogP7.17
Rot. Bonds9

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137111671) has the molecular formula C36H30FN7O2 and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
PubChem CID137111671
Molecular FormulaC36H30FN7O2
Molecular Weight611.68 g/mol
Exact Mass611.24
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C36H30FN7O2/c1-44(2)12-13-46-28-16-24(14-26(37)18-28)29-10-11-39-35-30(29)19-33(41-35)34-31-17-23(8-9-32(31)42-43-34)25-15-27(21-38-20-25)40-36(45)22-6-4-3-5-7-22/h3-11,14-21H,12-13H2,1-2H3,(H,39,41)(H,40,45)(H,42,43)
InChIKeyAMLICAAENTUZBK-UHFFFAOYSA-N
XLogP7.17
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 137111671) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is CN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The InChIKey is AMLICAAENTUZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN7O2/c1-44(2)12-13-46-28-16-24(14-26(37)18-28)29-10-11-39-35-30(29)19-33(41-35)34-31-17-23(8-9-32(31)42-43-34)25-15-27(21-38-20-25)40-36(45)22-6-4-3-5-7-22/h3-11,14-21H,12-13H2,1-2H3,(H,39,41)(H,40,45)(H,42,43).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 611.68 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137111671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).